N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide

C29H35F3N2O2 — CID 25108099

IUPACN,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide
SMILESCCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIInChI=1S/C29H35F3N2O2/c1-3-5-7-11-19-34(20-12-8-6-4-2)28(36)27(35)25-23-13-9-10-14-24(23)33-26(25)21-15-17-22(18-16-21)29(30,31)32/h9-10,13-18,33H,3-8,11-12,19-20H2,1-2H3
InChIKeyULPJVYLJBBWKTQ-UHFFFAOYSA-N
MW500.61 g/mol
LogP8.03
Rot. Bonds13

About N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide

N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide (PubChem CID 25108099) has the molecular formula C29H35F3N2O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide.

Molecular Properties

Compound NameN,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide
PubChem CID25108099
Molecular FormulaC29H35F3N2O2
Molecular Weight500.61 g/mol
Exact Mass500.27
IUPAC NameN,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide
SMILESCCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12
InChIInChI=1S/C29H35F3N2O2/c1-3-5-7-11-19-34(20-12-8-6-4-2)28(36)27(35)25-23-13-9-10-14-24(23)33-26(25)21-15-17-22(18-16-21)29(30,31)32/h9-10,13-18,33H,3-8,11-12,19-20H2,1-2H3
InChIKeyULPJVYLJBBWKTQ-UHFFFAOYSA-N
XLogP8.03
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide?
The IUPAC name of N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide (CID 25108099) is N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide.
What is the SMILES notation for N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide?
The canonical SMILES for N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide is CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12.
What is the InChIKey of N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide?
The InChIKey is ULPJVYLJBBWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O2/c1-3-5-7-11-19-34(20-12-8-6-4-2)28(36)27(35)25-23-13-9-10-14-24(23)33-26(25)21-15-17-22(18-16-21)29(30,31)32/h9-10,13-18,33H,3-8,11-12,19-20H2,1-2H3.
What are the key properties of N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide?
N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide has a molecular weight of 500.61 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-2-oxo-2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetamide is sourced from PubChem (CID 25108099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).